ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate

C12H13ClO5 — CID 117434344

IUPACethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C12H13ClO5/c1-2-16-12(15)11(14)7-5-9-10(6-8(7)13)18-4-3-17-9/h5-6,11,14H,2-4H2,1H3
InChIKeyMTQOHIKIFKJMQX-UHFFFAOYSA-N
MW272.68 g/mol
LogP1.71
Rot. Bonds3

About ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate

ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate (PubChem CID 117434344) has the molecular formula C12H13ClO5 and a molecular weight of 272.68 g/mol. Its IUPAC name is ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
PubChem CID117434344
Molecular FormulaC12H13ClO5
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Nameethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C12H13ClO5/c1-2-16-12(15)11(14)7-5-9-10(6-8(7)13)18-4-3-17-9/h5-6,11,14H,2-4H2,1H3
InChIKeyMTQOHIKIFKJMQX-UHFFFAOYSA-N
XLogP1.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117462314
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 22467215
(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-ethylbutan-1-ol
CID 61082388
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
ethyl 2-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117462323
ethyl 2-(6-chloro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117400231
ethyl 2-hydroxy-2-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 117383481
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 61082590
(1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82758605
5-amino-2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)heptan-4-ol
CID 83922311

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate (CID 117434344) is ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate is CCOC(=O)C(O)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate?
The InChIKey is MTQOHIKIFKJMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5/c1-2-16-12(15)11(14)7-5-9-10(6-8(7)13)18-4-3-17-9/h5-6,11,14H,2-4H2,1H3.
What are the key properties of ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate?
ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate has a molecular weight of 272.68 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate is sourced from PubChem (CID 117434344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).